4-Sulfobenzoic acid
Basic information
- CAS
636-78-2- Standard SMILES
O=C(O)c1ccc(S(=O)(=O)O)cc1- InChIKey
HWAQOZGATRIYQG-UHFFFAOYSA-N- Molecular formula
- C7H6O5S
- Average molar mass
- 202.19 g/mol
- Monoisotopic mass
- 201.99359446
Overview
4-sulfobenzoic acid is a sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship. It is functionally related to a benzoic acid. It is a conjugate acid of a 4-sulfobenzoate(1-) and a 4-sulfonatobenzoate(2-).
Names & identifiers
- Preferred name
- 4-Sulfobenzoic acid
- IUPAC
- 4-sulfobenzoic acid
- English name
- 4-Sulfobenzoate
- Molecular formula
- C7H6O5S
- Molecular weight
- 202.18
Names & synonyms
4-Sulfobenzoic acid636-78-24-Sulfobenzoatep-Sulfobenzoic acidBenzoic acid, 4-sulfo-para-Sulfobenzoic acidpara-Sulphobenzoic acidCTD9Y82JZHCHEBI:30789DTXSID90979817RefChem:526734DTXCID60197602
Show more names
4-SULPHOBENZOICACID4-Sulfonylbenzoic acidProbenecid Impurity 1（Probenecid EP Impurity A）Probenecid EP Impurity AQ: What is Probenecid EP Impurity A Q: What is the CAS Number of Probenecid EP Impurity A
861-634-94-sulfobenzoicacidProbenecid EP Impurity AMFCD013659084-sulphobenzoic acidHO3S-C6H4-COOH4-carboxybenzenesulfonic acid4-sulfobenzoicaci
Database identifiers
- CAS
636-78-2- PubChem CID
- 69469
- DTXSID
DTXSID90979817- ChEBI
CHEBI:30789- UNII
- CTD9Y82JZH
- EC Number
- 861-634-9
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 100 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 280
Physicochemical properties
- Density
- 1.62 · 1.620±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, sealed storage, away from moisture
- pka
- -1.01 · -1.01±0.50(Predicted)
- Appearance
- White to off-white Solid
- FDA UNII
- 9 Y82JZH · CTD9Y82JZH
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 290 · H290-H314
- Precautionary statements
- 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H290-H314
- Precautionary statements
- P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: A sulfobenzoic acid in which the sulfonic acid and carboxylic acid groups are in a para-relationship.
Related reactions
1 records
Compound notes
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